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All results from a given calculation for ClOOCl (Dichlorine dioxide)

using model chemistry: MP3/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3/cc-pVDZ
 hartrees
Energy at 0K-1069.154389
Energy at 298.15K-1069.155599
HF Energy-1068.475931
Nuclear repulsion energy207.241910
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 878 832 13.35      
2 A 638 605 12.34      
3 A 347 329 0.04      
4 A 123 117 0.29      
5 B 667 632 22.73      
6 B 457 433 3.03      

Unscaled Zero Point Vibrational Energy (zpe) 1555.0 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 1474.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP3/cc-pVDZ
ABC
0.43392 0.07727 0.06899

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.342 0.593 0.828
O2 -0.342 -0.593 0.828
Cl3 -0.342 1.670 -0.389
Cl4 0.342 -1.670 -0.389

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.37021.76302.5696
O21.37022.56961.7630
Cl31.76302.56963.4087
Cl42.56961.76303.4087

picture of Dichlorine dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 O2 Cl4 109.555 O2 O1 Cl3 109.555
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability